Molecular volumes and surfaces of biomacromolecules via GEPOL: a fast and efficient algorithm.
A triangular tesselation approach to build up surfaces has been adapted to the study of biomolecules. By using a data-coded generic pentakisdodecahedron each atom is assigned a particular sphere whose radii are chosen according to any suitable property. Different types of surfaces have been adapted to this method: van der Waals, surface accessible, and Richard's molecular surface. A simple method is used to eliminate all triangles found at the intersection volume of the atomic spheres and a fast algorithm is employed to calculate the area of the envelope surface and the volume therein. The data about the surface are given by the coordinates of the center of each triangle, elementary surface value, and vector coordinates of the normal to the surface. Color coding of standard properties such as charge densities, potential energy, or any scalar property can be easily done with standard graphics libraries. Fairly detailed information on vector properties, such as electric field and atom velocity, can also be graphically represented by using projections along the normals with adequate color coding.
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Departamento de Química Física, Universidad de Valencia, Burjasot, Spain.
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Nilsson
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Pascual-Ahuir
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D000465:Algorithms; D003196:Computer Graphics; D007700:Kinetics; D008958:Models, Molecular; D013499:Surface Properties